(2S,4R)-4-amino-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 505116
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: N1(C(=O)c2oc(c(c2)CSCCCC)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C17H27N3O3S/c1-4-5-6-24-10-12-7-15(23-11(12)2)17(22)20-9-13(18)8-14(20)16(21)19-3/h7,13-14H,4-6,8-10,18H2,1-3H3,(H,19,21)/t13-,14+/m1/s1
• InChIKey: HFXMRZAVLUYFIH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.87432
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0595465
• LogD (pH = 7.4): -0.8574557
• Log P: 0.8800872
• 摩尔折射率: 96.9539 cm^3
• 极化性: 37.148087 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.31
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 7